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All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: B3PW91/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 bisecting, trans 1A
1 2 no CS eclipsed, cis 1A'

Conformer 1 (C1 bisecting, trans)

Jump to S1C2
Energy calculated at B3PW91/6-311G*
 hartrees
Energy at 0K-613.371791
Energy at 298.15K-613.375033
HF Energy-613.371791
Nuclear repulsion energy142.817054
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B3PW91/6-311G*
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A 3164 3046 1.63      
2 A 3083 2968 10.85      
3 A 2938 2829 78.38      
4 A 1844 1776 170.40      
5 A 1452 1398 13.41      
6 A 1419 1366 8.15      
7 A 1287 1239 22.57      
8 A 1204 1159 5.39      
9 A 1048 1009 37.70      
10 A 1039 1000 5.21      
11 A 811 780 29.20      
12 A 698 672 15.07      
13 A 460 443 10.11      
14 A 278 268 10.88      
15 A 54 52 15.89      

Unscaled Zero Point Vibrational Energy (zpe) 10389.5 cm-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 10002.0 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at B3PW91/6-311G*
ABC
1.04738 0.09005 0.08583

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.024 0.661 0.131
C2 1.167 -0.332 0.182
Cl3 -1.552 -0.163 -0.074
O4 2.269 -0.058 -0.203
H5 -0.015 1.216 1.072
H6 0.171 1.361 -0.691
H7 0.924 -1.321 0.621

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51551.78992.38151.09321.08882.2318
C21.51552.73651.19872.14172.14891.1097
Cl31.78992.73653.82482.36132.38112.8201
O42.38151.19873.82482.91002.57942.0210
H51.09322.14172.36132.91001.77862.7427
H61.08882.14892.38112.57941.77863.0787
H72.23181.10972.82012.02102.74273.0787

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 122.235 C1 C2 H7 115.586
C2 C1 Cl3 111.496 C2 C1 H5 109.295
C2 C1 H6 110.123 Cl3 C1 H5 107.497
Cl3 C1 H6 109.175 O4 C2 H7 122.164
H5 C1 H6 109.193
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.585      
2 C 0.135      
3 Cl -0.069      
4 O -0.266      
5 H 0.293      
6 H 0.295      
7 H 0.198      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.562 0.608 0.970 1.275
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.081 -0.247 1.283
y -0.247 -28.494 0.013
z 1.283 0.013 -29.448
Traceless
 xyz
x -10.110 -0.247 1.283
y -0.247 5.770 0.013
z 1.283 0.013 4.340
Polar
3z2-r28.680
x2-y2-10.587
xy-0.247
xz1.283
yz0.013


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.964 0.600 -0.124
y 0.600 4.512 -0.221
z -0.124 -0.221 3.433


<r2> (average value of r2) Å2
<r2> 122.976
(<r2>)1/2 11.089

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at B3PW91/6-311G*
 hartrees
Energy at 0K-613.370416
Energy at 298.15K-613.373859
HF Energy-613.370416
Nuclear repulsion energy146.716717
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B3PW91/6-311G*
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A' 3065 2951 21.67      
2 A' 2881 2774 118.70      
3 A' 1866 1796 158.86      
4 A' 1444 1390 27.86      
5 A' 1412 1359 15.31      
6 A' 1324 1274 26.12      
7 A' 944 909 4.89      
8 A' 777 748 8.02      
9 A' 637 614 48.54      
10 A' 208 201 2.47      
11 A" 3114 2998 1.97      
12 A" 1221 1175 3.67      
13 A" 1041 1002 2.07      
14 A" 687 661 3.20      
15 A" 175 168 0.84      

Unscaled Zero Point Vibrational Energy (zpe) 10397.6 cm-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 10009.8 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at B3PW91/6-311G*
ABC
0.51359 0.12597 0.10309

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.914 0.000
C2 1.366 0.266 0.000
Cl3 -1.353 -0.234 0.000
O4 1.598 -0.906 0.000
H5 -0.085 1.557 0.881
H6 -0.085 1.557 -0.881
H7 2.185 1.022 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51171.77382.42201.09421.09422.1879
C21.51172.76411.19502.13222.13221.1146
Cl31.77382.76413.02642.36452.36453.7540
O42.42201.19503.02643.11033.11032.0152
H51.09422.13222.36453.11031.76242.4930
H61.09422.13222.36453.11031.76242.4930
H72.18791.11463.75402.01522.49302.4930

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 126.576 C1 C2 H7 111.947
C2 C1 Cl3 114.321 C2 C1 H5 108.763
C2 C1 H6 108.763 Cl3 C1 H5 108.740
Cl3 C1 H6 108.740 O4 C2 H7 121.476
H5 C1 H6 107.288
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.588      
2 C 0.135      
3 Cl -0.043      
4 O -0.248      
5 H 0.285      
6 H 0.285      
7 H 0.174      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.659 3.445 0.000 3.508
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.617 3.669 0.000
y 3.669 -29.711 0.000
z 0.000 0.000 -29.518
Traceless
 xyz
x -3.002 3.669 0.000
y 3.669 1.357 0.000
z 0.000 0.000 1.645
Polar
3z2-r23.291
x2-y2-2.906
xy3.669
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.124 0.774 0.000
y 0.774 5.567 0.000
z 0.000 0.000 3.178


<r2> (average value of r2) Å2
<r2> 107.019
(<r2>)1/2 10.345